(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione

C23H25NO5 — CID 108652177

IUPAC(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1ccccc1C
InChIInChI=1S/C23H25NO5/c1-5-12-24-20(16-9-7-6-8-14(16)2)19(22(26)23(24)27)21(25)17-13-15(28-3)10-11-18(17)29-4/h6-11,13,20,25H,5,12H2,1-4H3/b21-19+
InChIKeyCRTVLPIAJOACAY-XUTLUUPISA-N
MW395.46 g/mol
LogP3.84
Rot. Bonds6

About (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108652177) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108652177
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1ccccc1C
InChIInChI=1S/C23H25NO5/c1-5-12-24-20(16-9-7-6-8-14(16)2)19(22(26)23(24)27)21(25)17-13-15(28-3)10-11-18(17)29-4/h6-11,13,20,25H,5,12H2,1-4H3/b21-19+
InChIKeyCRTVLPIAJOACAY-XUTLUUPISA-N
XLogP3.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652244
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652274
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652300
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652218
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652188
(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621005
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624275
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606613
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612851
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650504
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108650534
(4E,5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377945

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione (CID 108652177) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1ccccc1C.
What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is CRTVLPIAJOACAY-XUTLUUPISA-N. The full InChI is InChI=1S/C23H25NO5/c1-5-12-24-20(16-9-7-6-8-14(16)2)19(22(26)23(24)27)21(25)17-13-15(28-3)10-11-18(17)29-4/h6-11,13,20,25H,5,12H2,1-4H3/b21-19+.
What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 395.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108652177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).